52693652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 14 16 5 8 7 9 15 16 6 7 10 12 11 9 22 23 24 25 13 26 13 27 17 28 29 15 18 19 17 30 20 31 21 32 21 33 34 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 12 6 28 17 30 16 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -2.8491 2.5967 5.3694 -2.2975 3.027 2.0547 4.3721 3.6737 4.8519 2.4324 4.7502 0.6398 3.7785 -4.1623 -3.67 -1.7686 -0.3361 -5.5297 -4.5806 -6.4094 -5.9432 3.9451 3.3094 5.6572 4.5698 1.6948 5.7953 0.3899 4.0703 -0.0577 -5.9009 -4.2272 -7.4718 -6.6422 -1.3658 1.5822 0.8164 0.3354 0.2956 -0.6648 -0.0734 2.5208 2.0269 -1.9884 -1.3944 -0.3222 -2.3516 -0.4798 0.3847 -0.5459 -0.8798 -0.5451 1.2122 0.2844 1.1524 2.6684 3.4738 2.768 1.8386 -2.7535 -1.6876 0.4573 -3.3817 -1.6444 -1.2204 1.894 0.2494 1.7901 -1.2816 -0.1257 -0.317 0.5768 0.0685 0.3488 -0.0133 -0.0592 -0.8759 0.5768 0.2281 0.424 0.5219 -0.6008 0.3815 -0.2395 -0.3278 -0.9135 1.0738 -0.2135 0.7676 0.9935 -0.4551 -0.8681 -1.9192 0.8083 0.1789 1.1405 0.7049 -1.0515 -1.6784 1.8422 -0.4401 1.3017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03240A9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.3267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10411042 1 17981892149453163770 10554248 39 18042413602587071149 10595046 47 18408043987911764479 10638233 991 18407759223006254129 10670039 82 16950830500986749504 10693767 8 18188482606094885598 10912923 1 18334297582726521619 12107183 9 17687744252436605235 12236239 1 18334014999542610471 12403259 415 17489875968161470375 12596602 18 18343862221813312411 12616971 3 18410020948056811511 12730499 353 17989201551612637650 12788726 201 17604139419769746753 13167372 99 18337107977196492377 13167823 11 18334862709943746183 13533116 47 18343022228440311482 13785724 45 17686897632594613982 13878862 14 18198364964200260029 13955234 65 17988933313946900642 14251764 75 16841608121746555588 14341114 176 18272645775123080249 14464042 87 18114176466926084160 14528608 73 18335702710872492229 15081414 286 18060419097318677212 15183329 4 18040150721541775837 15250474 111 18188789278832455303 1577012 14 18260547836024729233 17834072 33 18408888425579267727 17844677 252 18201157766742044685 18681886 176 17676492722622384650 19427546 62 18200872877535729170 20157964 124 18341895203510305043 20511986 3 18187941567982594929 20612939 158 18413388739619765390 20645477 70 18412266176934705950 21033648 144 18270973348985745663 21033648 29 17060069154870722877 21033650 10 15936951025020317163 21065198 48 18408324376309365055 221357 26 18342459278945735188 23081809 10 18186525414866221167 23402655 69 18335421236196565798 23522609 53 17968918839583569641 23559900 14 18342460313552695258 29717793 49 17894908551348450022 300161 21 18259992569213912571 3004659 81 18113898303659100662 335352 9 18413668007758928078 34797466 226 15864353493395115728 3545911 37 18272651225120145719 397830 11 17560221532854331761 4073 2 18060133193882479107 474 4 18200875067699738812 497634 4 18339933610943471103 5104073 3 18200880582300799026 542803 24 18334858324887261615 543358 83 18409448090157014154 543368 44 18262520286796857229 54446538 1 18408605885566679801 633830 44 18412548708061934310 8272917 22 18409728487028628270 90127 26 17775006842630572117 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.3 16 2.16 0.97 10.78 0.38 0.08 4.15 0.47 -3.34 0 0.68 -0.04 -2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 919.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.2 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 2 10 7 6 8 9 4 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 -0.15 11 -0.15 12 -0.18 13 -0.15 14 0.04 15 0.23 16 0.33 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 0.08 6 0.03 7 0.08 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 14 15 16 rings 6 14 15 18 19 20 21 rings 6 2 3 5 7 8 9 rings 6 5 6 7 10 11 13 rings 21 0 0 0 1 1 0 0 1 1